(4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid

C20H19NO5S2 — CID 88717621

IUPAC(4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(c1ccccc1)C(S)CC(=O)N1C(c2ccccc2O)SC[C@H]1C(=O)O
InChIInChI=1S/C20H19NO5S2/c22-15-9-5-4-8-13(15)19-21(14(11-28-19)20(25)26)17(23)10-16(27)18(24)12-6-2-1-3-7-12/h1-9,14,16,19,22,27H,10-11H2,(H,25,26)/t14-,16?,19?/m0/s1
InChIKeyUFLJXQPLAKUFSF-ASFAAARLSA-N
MW417.51 g/mol
LogP2.99
Rot. Bonds6

About (4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 88717621) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID88717621
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name(4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(c1ccccc1)C(S)CC(=O)N1C(c2ccccc2O)SC[C@H]1C(=O)O
InChIInChI=1S/C20H19NO5S2/c22-15-9-5-4-8-13(15)19-21(14(11-28-19)20(25)26)17(23)10-16(27)18(24)12-6-2-1-3-7-12/h1-9,14,16,19,22,27H,10-11H2,(H,25,26)/t14-,16?,19?/m0/s1
InChIKeyUFLJXQPLAKUFSF-ASFAAARLSA-N
XLogP2.99
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 88717621) is (4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid is O=C(c1ccccc1)C(S)CC(=O)N1C(c2ccccc2O)SC[C@H]1C(=O)O.
What is the InChIKey of (4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UFLJXQPLAKUFSF-ASFAAARLSA-N. The full InChI is InChI=1S/C20H19NO5S2/c22-15-9-5-4-8-13(15)19-21(14(11-28-19)20(25)26)17(23)10-16(27)18(24)12-6-2-1-3-7-12/h1-9,14,16,19,22,27H,10-11H2,(H,25,26)/t14-,16?,19?/m0/s1.
What are the key properties of (4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2-hydroxyphenyl)-3-(4-oxo-4-phenyl-3-sulfanylbutanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 88717621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).